Dear Quantum ESPRESSO users and developers,
I am using Hubbard U+V to calculate Raman spectra in version 7.1. I am getting
the following error in ph.x calculation:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine phq_readin (1):
The phonon code for this Hubbard projectors type is not implemented
My input file is following:
At first I tried using both U and V (please see input file below) and got the
error. Then I looked into example 18 of PHonon folder for running ph.x
calculation using Hubbard parameters, I found only U was used so instead of V,
I changed to U of Hf-5d but still got the same error.
&CONTROL
calculation = 'scf'
pseudo_dir = '/lustre/scratch4/turquoise/rkarkee/pseudo'
outdir = './'
prefix = 'scf'
tprnfor = .true.
tstress=.true.
wf_collect=.true.
nstep=200
verbosity='high'
/
&SYSTEM
ibrav=0,
ecutwfc = 70,
nat = 12,
ntyp = 2,
/
&ELECTRONS
conv_thr = 1.00000e-10
electron_maxstep = 200
mixing_beta = 0.2
diagonalization = "david"
/
K_POINTS {automatic}
4 4 2 1 1 1
ATOMIC_SPECIES
Hf 178.49 Hf.upf
Te 127.60 Te.upf
CELL_PARAMETERS (angstrom)
1.981384438 7.143912880 0.000000000
-1.981384438 7.143912880 0.000000000
0.000000000 0.000000000 13.392710047
ATOMIC_POSITIONS (crystal)
Hf 0.8168487835 0.8168487835 0.7500000000
Hf 0.1831512165 0.1831512165 0.2500000000
Te 0.7079529470 0.7079529470 0.5662574855
Te 0.2920470530 0.2920470530 0.0662574855
Te 0.7079529470 0.7079529470 0.9337425145
Te 0.2920470530 0.2920470530 0.4337425145
Te 0.4293385820 0.4293385820 0.8534412009
Te 0.5706614180 0.5706614180 0.3534412009
Te 0.4293385820 0.4293385820 0.6465587991
Te 0.5706614180 0.5706614180 0.1465587991
Te 0.1634814818 0.1634814818 0.7500000000
Te 0.8365185182 0.8365185182 0.2500000000
HUBBARD {ortho-atomic}
V Hf-5d Hf-5d 1 1 2.0477
V Hf-5d Te-5p 1 201 0.1286
And ph.x input is:
HfTe5 bulk Raman
&inputph
tr2_ph=1.0d-18
prefix='scf'
trans=.true.
lraman=.true.
epsil=.true.
outdir='./'
fildyn='HfTe.dynG'
alpha_mix=0.3
max_seconds=269200
/
0.0 0.0 0.0
I also tried with the following but got the same error.
HUBBARD {ortho-atomic}
U Hf-5d 2.0477
Thank you,
Rijan Karkee
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